Ice under pressure: the role of van der Waals forces in hydrogen bonding

ORAL

Abstract

We will discuss the evolution of the role of van der Waals interactions in hydrogen bonding in high pressure phases of ice. Here, we compare first principles results of the structural and electronic properties of ice using several different approaches to the calculation of exchange and correlation energies. These include the non-local vdW density functional of Dion \textit{et al}\footnote{M. Dion, H. Rydberg, E. Schr\"oder and D. Langreth, Phys. Rev. Lett. \textbf{92}, 246401 (2004)}, the revised vdW density functional of Lee \textit{et al}\footnote{K. Lee, \'E. D. Murray, L. Kong, B. I. Lundqvist and D. C. Langreth, Phys. Rev. B \textbf{82}, 081101 (2010)} and the EXX/RPA approach based on an eigenvalue representation of the dielectric matrix\footnote{D. Lu, Y. Li, D. Rocca and G. Galli, Phys. Rev. Lett. \textbf{102}, 206411 (2009)} along with the semilocal functional PBE and hybrid functional PBE0.

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Authors

  • Eamonn Murray

    UC Davis

  • Giulia Galli

    University of California, Davis, Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA, Department of Chemistry \& Department of Physics, Unversity of California, Davis, Department of Chemistry and Department of Physics, UC Davis, UC Davis, University of California-Davis, Department of Chemistry and Department of Physics, University of California, Davis, Univeristy of California, Davis, University of California Davis, Davis, CA95616, University of California, Davis, USA